ID: ALA5183094
Chembl Id: CHEMBL5183094
PubChem CID: 164516839
Max Phase: Preclinical
Molecular Formula: C18H27N3O3
Molecular Weight: 333.43
Associated Items:
Canonical SMILES: CCOC(=O)C1CCN(c2cc(N3CCOCC3)ccc2N)CC1
Standard InChI: InChI=1S/C18H27N3O3/c1-2-24-18(22)14-5-7-21(8-6-14)17-13-15(3-4-16(17)19)20-9-11-23-12-10-20/h3-4,13-14H,2,5-12,19H2,1H3
Standard InChI Key: LGVISIPNPSTDGA-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 333.43 | Molecular Weight (Monoisotopic): 333.2052 | AlogP: 1.88 | #Rotatable Bonds: 4 |
| Polar Surface Area: 68.03 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 5.59 | CX LogP: 1.72 | CX LogD: 1.71 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.67 | Np Likeness Score: -1.22 |
| 1. Calugi L, Lenci E, Bianchini F, Contini A, Trabocchi A.. (2022) Modular synthesis of 2,4-diaminoanilines as CNS drug-like non-covalent inhibitors of asparagine endopeptidase., 63 [PMID:35430537] [10.1016/j.bmc.2022.116746] |
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